Bound electronic states of the smallest fullerene C20− anion
We report on high-level coupled-cluster calculations for the anion states of the smallest fullerene C20. Using the state-of-the-art EA-EOM-CCSD method we revealed that the C20− anion has five bound electronic states at the C20 neutral ground-state D3d equilibrium configuration. These are two pairs o...
Gespeichert in:
| Hauptverfasser: | , , , |
|---|---|
| Dokumenttyp: | Article (Journal) |
| Sprache: | Englisch |
| Veröffentlicht: |
11 Jun 2018
|
| In: |
Physical chemistry, chemical physics
Year: 2018, Jahrgang: 20, Heft: 25, Pages: 17434-17441 |
| ISSN: | 1463-9084 |
| DOI: | 10.1039/C8CP02961J |
| Online-Zugang: | Resolving-System, lizenzpflichtig, Volltext: https://doi.org/10.1039/C8CP02961J Verlag, lizenzpflichtig, Volltext: https://pubs.rsc.org/en/content/articlelanding/2018/cp/c8cp02961j 
|
| Verfasserangaben: | Yi-Fan Yang, Shachar Klaiman, Evgeniy V. Gromov and Lorenz S. Cederbaum |
MARC
| LEADER | 00000caa a2200000 c 4500 | ||
|---|---|---|---|
| 001 | 169565031X | ||
| 003 | DE-627 | ||
| 005 | 20230426080129.0 | ||
| 007 | cr uuu---uuuuu | ||
| 008 | 200422s2018 xx |||||o 00| ||eng c | ||
| 024 | 7 | |a 10.1039/C8CP02961J |2 doi | |
| 035 | |a (DE-627)169565031X | ||
| 035 | |a (DE-599)KXP169565031X | ||
| 035 | |a (OCoLC)1341316303 | ||
| 040 | |a DE-627 |b ger |c DE-627 |e rda | ||
| 041 | |a eng | ||
| 084 | |a 30 |2 sdnb | ||
| 100 | 1 | |a Yang, Yifan |e VerfasserIn |0 (DE-588)1047943603 |0 (DE-627)779621832 |0 (DE-576)401777138 |4 aut | |
| 245 | 1 | 0 | |a Bound electronic states of the smallest fullerene C20− anion |c Yi-Fan Yang, Shachar Klaiman, Evgeniy V. Gromov and Lorenz S. Cederbaum |
| 246 | 3 | 0 | |a C20 C 20 - |
| 264 | 1 | |c 11 Jun 2018 | |
| 300 | |a 8 | ||
| 336 | |a Text |b txt |2 rdacontent | ||
| 337 | |a Computermedien |b c |2 rdamedia | ||
| 338 | |a Online-Ressource |b cr |2 rdacarrier | ||
| 500 | |a Im Titel erscheint die Zahl 20 tiefgestellt und das Minus-Zeichen hochgestellt | ||
| 500 | |a Gesehen am 22.04.2020 | ||
| 520 | |a We report on high-level coupled-cluster calculations for the anion states of the smallest fullerene C20. Using the state-of-the-art EA-EOM-CCSD method we revealed that the C20− anion has five bound electronic states at the C20 neutral ground-state D3d equilibrium configuration. These are two pairs of 2Eu and 2A2u states and one 2A1g state. The binding energies vary from 2.05 eV for the most bound 2Eu state to <1 meV for the 2A1g state. An analysis in terms of radial and angular density distribution of the excess electron revealed that the two 2Eu/2A2u pairs are valence-like states while 2A1g corresponds to a super-atomic-like (SAMO) state. The valence states of the first 2Eu/2A2u pair were found to be of p-type whereas those of the second pair are of hybrid sp-type. We have also applied a simple model to understand the binding of the excess electron in C20−. The model confirms the existence of only one SAMO state of the s-type for C20−. At the same time, it overestimates the number of the bound valence states of C20−. | ||
| 700 | 1 | |a Klaiman, Shachar |e VerfasserIn |0 (DE-588)1148122575 |0 (DE-627)1008135917 |0 (DE-576)49618332X |4 aut | |
| 700 | 1 | |a Gromov, Evgeniy |e VerfasserIn |0 (DE-588)1148456473 |0 (DE-627)1008723967 |0 (DE-576)496289993 |4 aut | |
| 700 | 1 | |a Cederbaum, Lorenz S. |d 1946- |e VerfasserIn |0 (DE-588)172484952 |0 (DE-627)697422798 |0 (DE-576)133346145 |4 aut | |
| 773 | 0 | 8 | |i Enthalten in |t Physical chemistry, chemical physics |d Cambridge : RSC Publ., 1999 |g 20(2018), 25, Seite 17434-17441 |h Online-Ressource |w (DE-627)270125175 |w (DE-600)1476244-4 |w (DE-576)080160328 |x 1463-9084 |7 nnas |a Bound electronic states of the smallest fullerene C20− anion |
| 773 | 1 | 8 | |g volume:20 |g year:2018 |g number:25 |g pages:17434-17441 |g extent:8 |a Bound electronic states of the smallest fullerene C20− anion |
| 856 | 4 | 0 | |u https://doi.org/10.1039/C8CP02961J |x Resolving-System |x Verlag |z lizenzpflichtig |3 Volltext |
| 856 | 4 | 0 | |u https://pubs.rsc.org/en/content/articlelanding/2018/cp/c8cp02961j |x Verlag |z lizenzpflichtig |3 Volltext |
| 951 | |a AR | ||
| 992 | |a 20200422 | ||
| 993 | |a Article | ||
| 994 | |a 2018 | ||
| 998 | |g 172484952 |a Cederbaum, Lorenz S. |m 172484952:Cederbaum, Lorenz S. |d 120000 |d 120300 |d 120000 |e 120000PC172484952 |e 120300PC172484952 |e 120000PC172484952 |k 0/120000/ |k 1/120000/120300/ |k 0/120000/ |p 4 |y j | ||
| 998 | |g 1148456473 |a Gromov, Evgeniy |m 1148456473:Gromov, Evgeniy |d 120000 |d 120300 |e 120000PG1148456473 |e 120300PG1148456473 |k 0/120000/ |k 1/120000/120300/ |p 3 | ||
| 998 | |g 1148122575 |a Klaiman, Shachar |m 1148122575:Klaiman, Shachar |p 2 | ||
| 998 | |g 1047943603 |a Yang, Yifan |m 1047943603:Yang, Yifan |d 700000 |d 708000 |d 120000 |d 120300 |e 700000PY1047943603 |e 708000PY1047943603 |e 120000PY1047943603 |e 120300PY1047943603 |k 0/700000/ |k 1/700000/708000/ |k 0/120000/ |k 1/120000/120300/ |p 1 |x j | ||
| 999 | |a KXP-PPN169565031X |e 3630032583 | ||
| BIB | |a Y | ||
| SER | |a journal | ||
| JSO | |a {"title":[{"title":"Bound electronic states of the smallest fullerene C20− anion","title_sort":"Bound electronic states of the smallest fullerene C20− anion"}],"person":[{"given":"Yifan","family":"Yang","role":"aut","display":"Yang, Yifan","roleDisplay":"VerfasserIn"},{"role":"aut","roleDisplay":"VerfasserIn","display":"Klaiman, Shachar","given":"Shachar","family":"Klaiman"},{"given":"Evgeniy","family":"Gromov","role":"aut","display":"Gromov, Evgeniy","roleDisplay":"VerfasserIn"},{"given":"Lorenz S.","family":"Cederbaum","role":"aut","roleDisplay":"VerfasserIn","display":"Cederbaum, Lorenz S."}],"language":["eng"],"recId":"169565031X","note":["Im Titel erscheint die Zahl 20 tiefgestellt und das Minus-Zeichen hochgestellt","Gesehen am 22.04.2020"],"type":{"bibl":"article-journal","media":"Online-Ressource"},"id":{"doi":["10.1039/C8CP02961J"],"eki":["169565031X"]},"origin":[{"dateIssuedDisp":"11 Jun 2018","dateIssuedKey":"2018"}],"name":{"displayForm":["Yi-Fan Yang, Shachar Klaiman, Evgeniy V. Gromov and Lorenz S. Cederbaum"]},"relHost":[{"corporate":[{"role":"isb","display":"Royal Society of Chemistry","roleDisplay":"Herausgebendes Organ"}],"language":["eng"],"recId":"270125175","type":{"bibl":"periodical","media":"Online-Ressource"},"disp":"Bound electronic states of the smallest fullerene C20− anionPhysical chemistry, chemical physics","note":["Gesehen am 20.02.24"],"titleAlt":[{"title":"PCCP"}],"part":{"year":"2018","issue":"25","pages":"17434-17441","volume":"20","text":"20(2018), 25, Seite 17434-17441","extent":"8"},"pubHistory":["1.1999 -"],"title":[{"title_sort":"Physical chemistry, chemical physics","title":"Physical chemistry, chemical physics","subtitle":"PCCP ; a journal of European chemical societies"}],"physDesc":[{"extent":"Online-Ressource"}],"name":{"displayForm":["RSC, Royal Society of Chemistry"]},"id":{"eki":["270125175"],"zdb":["1476244-4"],"issn":["1463-9084"]},"origin":[{"publisherPlace":"Cambridge","dateIssuedKey":"1999","publisher":"RSC Publ.","dateIssuedDisp":"1999-"}]}],"physDesc":[{"extent":"8 S."}]} | ||
| SRT | |a YANGYIFANKBOUNDELECT1120 | ||